Mol:FL5FFCGA0003
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-2.2468 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 0.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 1.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 -1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 2.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5321 1.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9749 2.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 1.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 3.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -2.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 -2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -1.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -1.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6532 -1.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -2.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4883 -3.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 2.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6251 3.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
20 8 1 0 0 0 0
16 21 1 0 0 0 0
6 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
22 26 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
33 20 1 0 0 0 0
41 42 1 0 0 0 0
35 41 1 0 0 0 0
43 44 1 0 0 0 0
28 43 1 0 0 0 0
45 46 1 0 0 0 0
1 45 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 46
M SMT 1 CH2OH
M SBV 1 46 -0.7821 0.0986
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 48
M SMT 2 CH2OH
M SBV 2 48 -0.0340 -0.6099
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 45 46
M SBL 3 1 50
M SMT 3 ^ OCH3
M SBV 3 50 0.6957 -0.4250
S SKP 5
ID FL5FFCGA0003
FORMULA C28H32O18
EXACTMASS 656.1588642199999
AVERAGEMASS 656.54288
SMILES O(c(c52)c(cc(O)c(C(=O)C(=C(O5)c(c4)ccc(O)c4O)OC(C(O)3)OC(C(O)C(O)3)CO)2)OC)C(O1)C(O)C(O)C(O)C1CO
M END
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